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Study of the conformation of the dilithioacetylene molecule
Author(s) -
Jaworski Andrzej,
Person Willis B.,
Adamowicz Ludwik,
Bartlett Rodney J.
Publication year - 1987
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560320762
Subject(s) - planar , basis (linear algebra) , chemistry , molecule , computational chemistry , molecular physics , geometry , mathematics , computer graphics (images) , organic chemistry , computer science
Abstract The conformation of the dilithioacetylene molecule has been investigated up to the CCSD + T ( CCSD ) level with the 6‐311G*(*) basis. The geometry of the molecule has been fully optimized on the SCF and MBPT (2) levels with a variety of basis sets. It has been found that the equilibrium geometry is rather sensitive to the choice of the basis. Calculations on the CCSD + T ( CCSD ) level have shown that, although the second‐order MBPT energy term destabilized the planar structure, the sum of the higher order corrections slightly stabilized this form. The planar doubly bridged (D 2h ) structure is predicted to be the most stable one.